1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C39H46F3N7O4 — CID 139508059

IUPAC1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C39H46F3N7O4/c1-5-26-20-28-34(35(52-24-39(40,41)42)33(26)32-25(4)8-9-30-29(32)21-43-46-30)44-37(53-27-10-14-47(15-11-27)18-19-51-7-3)45-36(28)48-16-12-38(13-17-48)22-49(23-38)31(50)6-2/h5-6,8-9,20-21,27H,1-2,7,10-19,22-24H2,3-4H3,(H,43,46)
InChIKeyYQZMZEAPIGOXDN-UHFFFAOYSA-N
MW733.84 g/mol
LogP6.56
Rot. Bonds12

About 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 139508059) has the molecular formula C39H46F3N7O4 and a molecular weight of 733.84 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID139508059
Molecular FormulaC39H46F3N7O4
Molecular Weight733.84 g/mol
Exact Mass733.36
IUPAC Name1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C39H46F3N7O4/c1-5-26-20-28-34(35(52-24-39(40,41)42)33(26)32-25(4)8-9-30-29(32)21-43-46-30)44-37(53-27-10-14-47(15-11-27)18-19-51-7-3)45-36(28)48-16-12-38(13-17-48)22-49(23-38)31(50)6-2/h5-6,8-9,20-21,27H,1-2,7,10-19,22-24H2,3-4H3,(H,43,46)
InChIKeyYQZMZEAPIGOXDN-UHFFFAOYSA-N
XLogP6.56
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 139508059) is 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is YQZMZEAPIGOXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N7O4/c1-5-26-20-28-34(35(52-24-39(40,41)42)33(26)32-25(4)8-9-30-29(32)21-43-46-30)44-37(53-27-10-14-47(15-11-27)18-19-51-7-3)45-36(28)48-16-12-38(13-17-48)22-49(23-38)31(50)6-2/h5-6,8-9,20-21,27H,1-2,7,10-19,22-24H2,3-4H3,(H,43,46).
What are the key properties of 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 733.84 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-ethenyl-2-[1-(2-ethoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139508059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).